N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H11ClN4O — CID 586663

IUPACN-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)5-6-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16)
InChIKeyYKGHTVVZVCJRDQ-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.43
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 586663) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID586663
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)5-6-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16)
InChIKeyYKGHTVVZVCJRDQ-UHFFFAOYSA-N
XLogP1.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-Ethylphenyl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 590730
N-(2-phenylethyl)-1H-1,2,4-triazole-3-carboxamide
CID 1378149
N-(4-chlorobenzyl)-1H-1,2,4-triazole-3-carboxamide
CID 2976151
N-Benzyl-1H-1,2,4-triazole-3-carboxamide
CID 1072357
N-(4-chlorobenzyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 2526628
N-(2-phenylethyl)-2-(4H-1,2,4-triazol-3-yl)acetamide
CID 1263172
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45871435
N-[1-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45871441
N-[1-(4-chlorophenyl)propan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45893667
1-[4-(4-chlorophenyl)butanoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
CID 70741941
1-[1-(3-Chlorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 75374777

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 586663) is N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is YKGHTVVZVCJRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-9-3-1-8(2-4-9)5-6-13-11(17)10-14-7-15-16-10/h1-4,7H,5-6H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 250.69 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).